N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide

C20H25N7O2 — CID 153137568

IUPACN-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccnc(C(C)(C)CC(=O)Nc2ncncc2C#N)n1
InChIInChI=1S/C20H25N7O2/c1-19(2,3)8-15(28)25-14-6-7-23-18(26-14)20(4,5)9-16(29)27-17-13(10-21)11-22-12-24-17/h6-7,11-12H,8-9H2,1-5H3,(H,22,24,27,29)(H,23,25,26,28)
InChIKeyVXZAOZGDZPCQDS-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.82
Rot. Bonds6

About N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide

N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide (PubChem CID 153137568) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide
PubChem CID153137568
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC NameN-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccnc(C(C)(C)CC(=O)Nc2ncncc2C#N)n1
InChIInChI=1S/C20H25N7O2/c1-19(2,3)8-15(28)25-14-6-7-23-18(26-14)20(4,5)9-16(29)27-17-13(10-21)11-22-12-24-17/h6-7,11-12H,8-9H2,1-5H3,(H,22,24,27,29)(H,23,25,26,28)
InChIKeyVXZAOZGDZPCQDS-UHFFFAOYSA-N
XLogP2.82
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-cyanopyrimidin-4-yl)amino]acetic acid
CID 130541021
2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
CID 112755018
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
CID 79953681
4-(3-methylbut-2-enylamino)pyrimidine-5-carbonitrile
CID 130541128
N-(3-cyano-2-pyridinyl)-2-(methylamino)acetamide
CID 110470457
4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile
CID 112755216
N-(6-chloro-2-pyridinyl)-3,3-dimethylbutanamide
CID 115669489
N-(6-fluoro-2-pyridinyl)-3,3-dimethylbutanamide
CID 104820780
N-[6-(3,3-dimethylbutanoylamino)-2-pyridinyl]benzamide
CID 102532470
4-[[4-(aminomethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 112755989
4-(2-methylsulfanylpropylamino)pyrimidine-5-carbonitrile
CID 130541106

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide (CID 153137568) is N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccnc(C(C)(C)CC(=O)Nc2ncncc2C#N)n1.
What is the InChIKey of N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide?
The InChIKey is VXZAOZGDZPCQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-19(2,3)8-15(28)25-14-6-7-23-18(26-14)20(4,5)9-16(29)27-17-13(10-21)11-22-12-24-17/h6-7,11-12H,8-9H2,1-5H3,(H,22,24,27,29)(H,23,25,26,28).
What are the key properties of N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide?
N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide has a molecular weight of 395.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(5-cyanopyrimidin-4-yl)amino]-2-methyl-4-oxobutan-2-yl]pyrimidin-4-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 153137568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).